1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 820444
• 分子式: C14H11F3N4O
• 平均质量: 308.2585496
• 单一同位素质量: 308.08849565
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1ncnc1
• Canonical SMILES: Cc1oc(nc1Cn1cncn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N4O/c1-9-12(6-21-8-18-7-19-21)20-13(22-9)10-3-2-4-11(5-10)14(15,16)17/h2-5,7-8H,6H2,1H3
• InChIKey: GGIXYYXZUXSQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• 别名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5643828
• LogD (pH = 7.4): 2.5646
• Log P: 2.5646026
• 摩尔折射率: 95.1603 cm^3
• 极化性: 26.79775 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.81
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3